ChemSpider 2D Image | Ethyl 2,5-dibromopentanoate | C7H12Br2O2

Ethyl 2,5-dibromopentanoate

  • Molecular FormulaC7H12Br2O2
  • Average mass287.977 Da
  • Monoisotopic mass285.920380 Da
  • ChemSpider ID9197716

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,5-Dibromopentanoate d'éthyle [French] [ACD/IUPAC Name]
2,5-Dibromopentanoic acid ethyl ester
29823-16-3 [RN]
Ethyl 2,5-dibromopentanoate [ACD/IUPAC Name]
Ethyl-2,5-dibrompentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2,5-dibromo-, ethyl ester [ACD/Index Name]
"ETHYL 2,5-DIBROMOPENTANOATE"
"ETHYL 2,5-DIBROMOPENTANOATE"|"ETHYL 2,5-DIBROMOPENTANOATE"
[29823-16-3] [RN]
2,5-Dibromopentanoicacidethylester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 266.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 115.1±23.2 °C
Index of Refraction: 1.505
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.93
ACD/KOC (pH 5.5): 764.69
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.93
ACD/KOC (pH 7.4): 764.69
Polar Surface Area: 26 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 174.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00976  (Modified Grain method)
    Subcooled liquid VP: 0.0137 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  43.52
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.87 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.498E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -3.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6923
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5400
   Biowin6 (MITI Non-Linear Model):   0.0564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5846
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.83 Pa (0.0137 mm Hg)
  Log Koa (Koawin est  ): 6.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  7.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-005 
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  5.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6870 E-12 cm3/molecule-sec
      Half-Life =     3.981 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.9
      Log Koc:  2.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.748E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.919  days   
  Kb Half-Life at pH 7:      29.193  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.572 (BCF = 37.35)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      139.2  hours   (5.798 days)
    Half-Life from Model Lake :       1660  hours   (69.18 days)

 Removal In Wastewater Treatment:
    Total removal:               5.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.15  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.97            95.5         1000       
   Water     24.5            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.374           3.24e+003    0          
     Persistence Time: 479 hr

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